(3'aS,6'aR)-7-chloro-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 211853
• Molecular Formular: C24H24ClN3O3S
• Molecular Mass: 469.98366
• Monoisotopic Mass: 469.12269032
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C24H24ClN3O3S/c1-32-13-11-17-18-19(22(30)28(21(18)29)12-10-14-6-3-2-4-7-14)24(27-17)15-8-5-9-16(25)20(15)26-23(24)31/h2-9,17-19,27H,10-13H2,1H3,(H,26,31)/t17?,18-,19+,24?/m1/s1
• InChIKey: NYDQPXZBULOORC-PYQXHLOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-7-chloro-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164267763
• PubChem CID: 16404111

CALCULATED PROPERTIES

• Acid pKa: 11.539088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9010234
• LogD (pH = 7.4): 2.6242566
• Log P: 3.2355196
• Molar Refractivity: 126.3537 cm^3
• Polarizability: 48.790398 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds